Information card for entry 7108670

Structure parameters

• Formula: C11 H12 O5
• Calculated formula: C11 H12 O5
• SMILES: Oc1c(C(=O)OC)cc(c(c1)C)C(=O)OC
• Title of publication: Palladium-catalyzed formation of phenolic compounds by reaction of carbonyl compounds with carbon dioxide
• Authors of publication: Qi Gao; Xian-chun Tan; Ying-ming Pan; Heng-shan Wang; Ying Liang
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 12080
• a: 20.4479 ± 0.0017 Å
• b: 3.9674 ± 0.0003 Å
• c: 13.2324 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1073.48 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No